GENERAL INFO

Title: 000140663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -619.420241318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0243 -0.0094 0.0261

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7689 -96.4314 -96.4258 0.1050 -0.0396 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -619.420226046 Eh
Zero-point correction 0.277969 Eh
Thermal correction to Energy 0.296964 Eh
Thermal correction to Enthalpy 0.297908 Eh
Thermal correction to Gibbs Free Energy 0.230261 Eh
Sum of electronic and zero-point Energies -619.142257 Eh
Sum of electronic and thermal Energies -619.123262 Eh
Sum of electronic and thermal Enthalpies -619.122318 Eh
Sum of electronic and thermal Free Energies -619.189965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -0.0176 0.0193 0.0261

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7676 -96.4256 -96.4318 -0.0660 0.0229 0.0006

Report data Creative Commons License
This HTML file Creative Commons License